tert-butyl N-[4-[4-(dibutylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]carbamate

C23H34N4O3S — CID 5272274

IUPACtert-butyl N-[4-[4-(dibutylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]carbamate
SMILESCCCCN(CCCC)C(=O)Nc1ccc(-c2csc(NC(=O)OC(C)(C)C)n2)cc1
InChIInChI=1S/C23H34N4O3S/c1-6-8-14-27(15-9-7-2)21(28)24-18-12-10-17(11-13-18)19-16-31-20(25-19)26-22(29)30-23(3,4)5/h10-13,16H,6-9,14-15H2,1-5H3,(H,24,28)(H,25,26,29)
InChIKeyOHYXXOYLKWXXMB-UHFFFAOYSA-N
MW446.62 g/mol
LogP6.59
Rot. Bonds9

About tert-butyl N-[4-[4-(dibutylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]carbamate

tert-butyl N-[4-[4-(dibutylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]carbamate (PubChem CID 5272274) has the molecular formula C23H34N4O3S and a molecular weight of 446.62 g/mol. Its IUPAC name is tert-butyl N-[4-[4-(dibutylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-(dibutylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]carbamate
PubChem CID5272274
Molecular FormulaC23H34N4O3S
Molecular Weight446.62 g/mol
Exact Mass446.24
IUPAC Nametert-butyl N-[4-[4-(dibutylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]carbamate
SMILESCCCCN(CCCC)C(=O)Nc1ccc(-c2csc(NC(=O)OC(C)(C)C)n2)cc1
InChIInChI=1S/C23H34N4O3S/c1-6-8-14-27(15-9-7-2)21(28)24-18-12-10-17(11-13-18)19-16-31-20(25-19)26-22(29)30-23(3,4)5/h10-13,16H,6-9,14-15H2,1-5H3,(H,24,28)(H,25,26,29)
InChIKeyOHYXXOYLKWXXMB-UHFFFAOYSA-N
XLogP6.59
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.62
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[4-[4-(dibutylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-(dibutylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-(dibutylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]carbamate (CID 5272274) is tert-butyl N-[4-[4-(dibutylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-(dibutylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-(dibutylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]carbamate is CCCCN(CCCC)C(=O)Nc1ccc(-c2csc(NC(=O)OC(C)(C)C)n2)cc1.
What is the InChIKey of tert-butyl N-[4-[4-(dibutylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]carbamate?
The InChIKey is OHYXXOYLKWXXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O3S/c1-6-8-14-27(15-9-7-2)21(28)24-18-12-10-17(11-13-18)19-16-31-20(25-19)26-22(29)30-23(3,4)5/h10-13,16H,6-9,14-15H2,1-5H3,(H,24,28)(H,25,26,29).
What are the key properties of tert-butyl N-[4-[4-(dibutylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]carbamate?
tert-butyl N-[4-[4-(dibutylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 446.62 g/mol, XLogP of 6.59, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-(dibutylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 5272274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).